(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione

C36H50N2O3 — CID 67050376

IUPAC(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC6NC(=O)c7cc(ccn7)[C@@]6(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H50N2O3/c1-20(2)28-24(39)18-32(5)14-15-34(7)22(29(28)32)9-10-26-33(6)19-27-36(41,21-12-16-37-23(17-21)30(40)38-27)31(3,4)25(33)11-13-35(26,34)8/h12,16-17,20,22,25-27,41H,9-11,13-15,18-19H2,1-8H3,(H,38,40)/t22-,25+,26-,27?,32+,33+,34-,35-,36+/m1/s1
InChIKeyBQSZJPVGFJICGQ-AZLVWYAMSA-N
MW558.81 g/mol
LogP6.99
Rot. Bonds1

About (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione

(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione (PubChem CID 67050376) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione.

Molecular Properties

Compound Name(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione
PubChem CID67050376
Molecular FormulaC36H50N2O3
Molecular Weight558.81 g/mol
Exact Mass558.38
IUPAC Name(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC6NC(=O)c7cc(ccn7)[C@@]6(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C36H50N2O3/c1-20(2)28-24(39)18-32(5)14-15-34(7)22(29(28)32)9-10-26-33(6)19-27-36(41,21-12-16-37-23(17-21)30(40)38-27)31(3,4)25(33)11-13-35(26,34)8/h12,16-17,20,22,25-27,41H,9-11,13-15,18-19H2,1-8H3,(H,38,40)/t22-,25+,26-,27?,32+,33+,34-,35-,36+/m1/s1
InChIKeyBQSZJPVGFJICGQ-AZLVWYAMSA-N
XLogP6.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione with MolForge

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Related Compounds

(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione
CID 67050473
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
CID 67050174
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
(2S)-N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrrolidine-2-carboxamide
CID 67050402
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-4-pyrrolidin-1-ylbutanamide
CID 67050400
1-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-3-cyclohexylurea
CID 67068736
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-3-piperidin-1-ylpropanamide
CID 67050407
[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(cyclobutyloxycarbonylamino)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 67050370
N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-4-hydroxythiophene-2-carboxamide
CID 67068764
N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]-4-methylpiperazine-1-carboxamide
CID 67068762
N-[(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 143827132
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 58206471

Frequently Asked Questions

What is the IUPAC name of (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione?
The IUPAC name of (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione (CID 67050376) is (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione.
What is the SMILES notation for (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione?
The canonical SMILES for (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC6NC(=O)c7cc(ccn7)[C@@]6(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione?
The InChIKey is BQSZJPVGFJICGQ-AZLVWYAMSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-20(2)28-24(39)18-32(5)14-15-34(7)22(29(28)32)9-10-26-33(6)19-27-36(41,21-12-16-37-23(17-21)30(40)38-27)31(3,4)25(33)11-13-35(26,34)8/h12,16-17,20,22,25-27,41H,9-11,13-15,18-19H2,1-8H3,(H,38,40)/t22-,25+,26-,27?,32+,33+,34-,35-,36+/m1/s1.
What are the key properties of (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione?
(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione has a molecular weight of 558.81 g/mol, XLogP of 6.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione is sourced from PubChem (CID 67050376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).